(1,2,3,4-13C4)butane-1,4-diol

C4H10O2 — CID 71309106

IUPAC(1,2,3,4-13C4)butane-1,4-diol
SMILESO[13CH2][13CH2][13CH2][13CH2]O
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1+1,2+1,3+1,4+1
InChIKeyWERYXYBDKMZEQL-JCDJMFQYSA-N
MW94.09 g/mol
LogP-0.25
Rot. Bonds3

About (1,2,3,4-13C4)butane-1,4-diol

(1,2,3,4-13C4)butane-1,4-diol (PubChem CID 71309106) has the molecular formula C4H10O2 and a molecular weight of 94.09 g/mol. Its IUPAC name is (1,2,3,4-13C4)butane-1,4-diol.

Molecular Properties

Compound Name(1,2,3,4-13C4)butane-1,4-diol
PubChem CID71309106
Molecular FormulaC4H10O2
Molecular Weight94.09 g/mol
Exact Mass94.08
IUPAC Name(1,2,3,4-13C4)butane-1,4-diol
SMILESO[13CH2][13CH2][13CH2][13CH2]O
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1+1,2+1,3+1,4+1
InChIKeyWERYXYBDKMZEQL-JCDJMFQYSA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,3,4-13C4)butane-1,4-diol?
The IUPAC name of (1,2,3,4-13C4)butane-1,4-diol (CID 71309106) is (1,2,3,4-13C4)butane-1,4-diol.
What is the SMILES notation for (1,2,3,4-13C4)butane-1,4-diol?
The canonical SMILES for (1,2,3,4-13C4)butane-1,4-diol is O[13CH2][13CH2][13CH2][13CH2]O.
What is the InChIKey of (1,2,3,4-13C4)butane-1,4-diol?
The InChIKey is WERYXYBDKMZEQL-JCDJMFQYSA-N. The full InChI is InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1+1,2+1,3+1,4+1.
What are the key properties of (1,2,3,4-13C4)butane-1,4-diol?
(1,2,3,4-13C4)butane-1,4-diol has a molecular weight of 94.09 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4-13C4)butane-1,4-diol is sourced from PubChem (CID 71309106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).